Compound Detail
CHEMBL302974
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCN3CCOCC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL302974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBZGUXPZOIBUME-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
3.55
ALogP
11
HBA
1
HBD
114.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.2 | nM | 9.7 | Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor. | 10377221 |
| Endothelin receptor type B | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor. | 10377221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377221 | 10.1021/jm980504w | Endothelin-1 receptor | 2 |
| 10377221 | 10.1021/jm980504w | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine